Tutorials

• The Basics
  • Creating a Solute
  • Running and Validating a Solute
  • Basic Analysis with Coordination and Pairing
  • Exploratory Analysis with Speciation
  • The Core Solvation Data Structure
• Multi Atom Solutes
  • System Setup
  • The atom_solutes Dictionary
  • Analysis of Multi Atom Solutes
• Visualization
  • Primer on Nglview
  • Visualizing the Trajectory
  • Interactive visualization
• Residence and Networking
  • Calculating Residence Times
  • Parsing Network Structure
  • Visualizing Networks
• Plotting and Comparing
  • EAx System Setup
  • Plotting Solute Comparisons
  • Plotting Single Solute Properties
• RDF Fitting (Optional)
  • The Default Minima Finding Method
  • Using a Custom Function to Identify Minima